2-(4-methoxy-1H-indol-3-yl)acetonitrile

Base Information

• Chemical Name: 2-(4-methoxy-1H-indol-3-yl)acetonitrile
• CAS No.: 4837-74-5
• Molecular Formula: C₁₁H₁₀N₂O
• Molecular Weight: 186.213
• DSSTox Substance ID: DTXSID90197498
• Nikkaji Number: J908.781H
• Wikidata: Q83070346
• Metabolomics Workbench ID: 126644
• ChEMBL ID: CHEMBL2063293
• Mol file: 4837-74-5.mol

Synonyms:4-methoxyindole-3-acetonitrile

Chemical Property of 2-(4-methoxy-1H-indol-3-yl)acetonitrile

Chemical Property:

• Vapor Pressure: 7.09E-07mmHg at 25°C
• Melting Point: 141-142 °C
• Refractive Index: 1.638
• Boiling Point: 408.3 °C at 760 mmHg
• PKA: 16.54±0.30(Predicted)
• Flash Point: 200.7 °C
• PSA: 48.81000
• Density: 1.224 g/cm³
• LogP: 2.24258
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 186.079312947
• Heavy Atom Count: 14
• Complexity: 245

Purity/Quality:

97% ^*data from raw suppliers

2-(4-methoxy-1H-indol-3-yl)acetonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC=CC2=C1C(=CN2)CC#N

Technology Process of 2-(4-methoxy-1H-indol-3-yl)acetonitrile

There total 15 articles about 2-(4-methoxy-1H-indol-3-yl)acetonitrile which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 86.0%

4-methoxyindole-3-carboxaldehyde (90734-97-7) + sodium cyanide (143-33-9,25596-52-5) → arvelexin (4837-74-5) + N-(4-methoxyindol-3-yl)methylformamide

Guidance literature:

With sodium tetrahydroborate; In methanol; formamide; at 100 ℃; for 5h;

DOI:10.3987/com-97-s(n)38

Reference yield: 86.0%

(4-methoxy-1H-indol-3-ylmethyl)dimethylamine (52335-75-8) + potassium cyanide (151-50-8) → arvelexin (4837-74-5)

Guidance literature:

In water; N,N-dimethyl-formamide; for 1h; Heating;

Reference yield: 68.0%

formaldehyd (50-00-0,30525-89-4,61233-19-0) + 4-methoxy-1H-indole (4837-90-5) + trimethylsilyl cyanide (7677-24-9) → arvelexin (4837-74-5)

Guidance literature:

formaldehyd; 4-methoxy-1H-indole; With acetic acid; dimethyl amine; In water; at 20 ℃; for 6h;

With 3-(Dimethylaminomethyl)indole; methyl iodide; In dichloromethane; toluene; at 20 ℃; for 12h;

trimethylsilyl cyanide; With tetrabutyl ammonium fluoride; In tetrahydrofuran; at 20 ℃; for 4h; Inert atmosphere;

upstream raw materials:

(4-methoxy-1H-indol-3-ylmethyl)dimethylamine

potassium cyanide

sodium cyanide

methyl iodide

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